FAQ.html


<!doctype html>
<html lang="en" class="no-js">
  <head>
    
      <meta charset="utf-8">
      <meta name="viewport" content="width=device-width,initial-scale=1">
      
        <meta name="description" content="NWChem Website">
      
      
        <link rel="canonical" href="https://nwchemgit.github.io/FAQ.html">
      
      
        <link rel="prev" href="Known-Bugs.html">
      
      
        <link rel="next" href="Tutorials.html">
      
      
      <link rel="icon" href="assets/images/favicon.png">
      <meta name="generator" content="mkdocs-1.6.0, mkdocs-material-9.5.26">
    
    
        <title>FAQ - NWChem</title>
      
    
      <link rel="stylesheet" href="assets/stylesheets/main.6543a935.min.css">
      
        
        <link rel="stylesheet" href="assets/stylesheets/palette.06af60db.min.css">
      
      
      <link rel="stylesheet" href="stylesheets/extra.css">
    
    <script>__md_scope=new URL(".",location),__md_hash=e=>[...e].reduce((e,_)=>(e<<5)-e+_.charCodeAt(0),0),__md_get=(e,_=localStorage,t=__md_scope)=>JSON.parse(_.getItem(t.pathname+"."+e)),__md_set=(e,_,t=localStorage,a=__md_scope)=>{try{t.setItem(a.pathname+"."+e,JSON.stringify(_))}catch(e){}}</script>
    
      
  </head>
  
  
    <body dir="ltr" data-md-color-scheme="default" data-md-color-primary="indigo" data-md-color-accent="indigo">
  
    
    <input class="md-toggle" data-md-toggle="drawer" type="checkbox" id="__drawer" autocomplete="off">
    <input class="md-toggle" data-md-toggle="search" type="checkbox" id="__search" autocomplete="off">
    <label class="md-overlay" for="__drawer"></label>
    <div data-md-component="skip">
      
        
        <a href="#general-information-about-nwchem" class="md-skip">
          Skip to content
        </a>
      
    </div>
    <div data-md-component="announce">
      
    </div>
    
    
<header class="md-header md-header--shadow" data-md-component="header">
  <nav class="md-header__inner md-grid" aria-label="Header">
    <a href="index.html" title="NWChem" class="md-header__button md-logo" aria-label="NWChem" data-md-component="logo">
      
  <img src="assets/MS3logo.png" alt="logo">

    </a>
    <label class="md-header__button md-icon" for="__drawer">
      
      <svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 24 24"><path d="M3 6h18v2H3V6m0 5h18v2H3v-2m0 5h18v2H3v-2Z"/></svg>
    </label>
    <div class="md-header__title" data-md-component="header-title">
      <div class="md-header__ellipsis">
        <div class="md-header__topic">
          <span class="md-ellipsis">
            NWChem
          </span>
        </div>
        <div class="md-header__topic" data-md-component="header-topic">
          <span class="md-ellipsis">
            
              FAQ
            
          </span>
        </div>
      </div>
    </div>
    
      
        <form class="md-header__option" data-md-component="palette">
  
    
    <input class="md-option" data-md-color-media="" data-md-color-scheme="default" data-md-color-primary="indigo" data-md-color-accent="indigo"  aria-label="Switch to dark mode"  type="radio" name="__palette" id="__palette_0">
    
      <label class="md-header__button md-icon" title="Switch to dark mode" for="__palette_1" hidden>
        <svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 24 24"><path d="M12 8a4 4 0 0 0-4 4 4 4 0 0 0 4 4 4 4 0 0 0 4-4 4 4 0 0 0-4-4m0 10a6 6 0 0 1-6-6 6 6 0 0 1 6-6 6 6 0 0 1 6 6 6 6 0 0 1-6 6m8-9.31V4h-4.69L12 .69 8.69 4H4v4.69L.69 12 4 15.31V20h4.69L12 23.31 15.31 20H20v-4.69L23.31 12 20 8.69Z"/></svg>
      </label>
    
  
    <input class="md-option" data-md-color-media="" data-md-color-scheme="slate" data-md-color-primary="indigo" data-md-color-accent="indigo"  aria-label="Switch to light mode"  type="radio" name="__palette" id="__palette_1">
    
      <label class="md-header__button md-icon" title="Switch to light mode" for="__palette_0" hidden>
        <svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 24 24"><path d="M12 18c-.89 0-1.74-.2-2.5-.55C11.56 16.5 13 14.42 13 12c0-2.42-1.44-4.5-3.5-5.45C10.26 6.2 11.11 6 12 6a6 6 0 0 1 6 6 6 6 0 0 1-6 6m8-9.31V4h-4.69L12 .69 8.69 4H4v4.69L.69 12 4 15.31V20h4.69L12 23.31 15.31 20H20v-4.69L23.31 12 20 8.69Z"/></svg>
      </label>
    
  
</form>
      
    
      <script>var media,input,key,value,palette=__md_get("__palette");if(palette&&palette.color){"(prefers-color-scheme)"===palette.color.media&&(media=matchMedia("(prefers-color-scheme: light)"),input=document.querySelector(media.matches?"[data-md-color-media='(prefers-color-scheme: light)']":"[data-md-color-media='(prefers-color-scheme: dark)']"),palette.color.media=input.getAttribute("data-md-color-media"),palette.color.scheme=input.getAttribute("data-md-color-scheme"),palette.color.primary=input.getAttribute("data-md-color-primary"),palette.color.accent=input.getAttribute("data-md-color-accent"));for([key,value]of Object.entries(palette.color))document.body.setAttribute("data-md-color-"+key,value)}</script>
    
    
      <label class="md-header__button md-icon" for="__search">
        
        <svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 24 24"><path d="M9.5 3A6.5 6.5 0 0 1 16 9.5c0 1.61-.59 3.09-1.56 4.23l.27.27h.79l5 5-1.5 1.5-5-5v-.79l-.27-.27A6.516 6.516 0 0 1 9.5 16 6.5 6.5 0 0 1 3 9.5 6.5 6.5 0 0 1 9.5 3m0 2C7 5 5 7 5 9.5S7 14 9.5 14 14 12 14 9.5 12 5 9.5 5Z"/></svg>
      </label>
      <div class="md-search" data-md-component="search" role="dialog">
  <label class="md-search__overlay" for="__search"></label>
  <div class="md-search__inner" role="search">
    <form class="md-search__form" name="search">
      <input type="text" class="md-search__input" name="query" aria-label="Search" placeholder="Search" autocapitalize="off" autocorrect="off" autocomplete="off" spellcheck="false" data-md-component="search-query" required>
      <label class="md-search__icon md-icon" for="__search">
        
        <svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 24 24"><path d="M9.5 3A6.5 6.5 0 0 1 16 9.5c0 1.61-.59 3.09-1.56 4.23l.27.27h.79l5 5-1.5 1.5-5-5v-.79l-.27-.27A6.516 6.516 0 0 1 9.5 16 6.5 6.5 0 0 1 3 9.5 6.5 6.5 0 0 1 9.5 3m0 2C7 5 5 7 5 9.5S7 14 9.5 14 14 12 14 9.5 12 5 9.5 5Z"/></svg>
        
        <svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 24 24"><path d="M20 11v2H8l5.5 5.5-1.42 1.42L4.16 12l7.92-7.92L13.5 5.5 8 11h12Z"/></svg>
      </label>
      <nav class="md-search__options" aria-label="Search">
        
          <a href="javascript:void(0)" class="md-search__icon md-icon" title="Share" aria-label="Share" data-clipboard data-clipboard-text="" data-md-component="search-share" tabindex="-1">
            
            <svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 24 24"><path d="M18 16.08c-.76 0-1.44.3-1.96.77L8.91 12.7c.05-.23.09-.46.09-.7 0-.24-.04-.47-.09-.7l7.05-4.11c.54.5 1.25.81 2.04.81a3 3 0 0 0 3-3 3 3 0 0 0-3-3 3 3 0 0 0-3 3c0 .24.04.47.09.7L8.04 9.81C7.5 9.31 6.79 9 6 9a3 3 0 0 0-3 3 3 3 0 0 0 3 3c.79 0 1.5-.31 2.04-.81l7.12 4.15c-.05.21-.08.43-.08.66 0 1.61 1.31 2.91 2.92 2.91 1.61 0 2.92-1.3 2.92-2.91A2.92 2.92 0 0 0 18 16.08Z"/></svg>
          </a>
        
        <button type="reset" class="md-search__icon md-icon" title="Clear" aria-label="Clear" tabindex="-1">
          
          <svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 24 24"><path d="M19 6.41 17.59 5 12 10.59 6.41 5 5 6.41 10.59 12 5 17.59 6.41 19 12 13.41 17.59 19 19 17.59 13.41 12 19 6.41Z"/></svg>
        </button>
      </nav>
      
    </form>
    <div class="md-search__output">
      <div class="md-search__scrollwrap" tabindex="0" data-md-scrollfix>
        <div class="md-search-result" data-md-component="search-result">
          <div class="md-search-result__meta">
            Initializing search
          </div>
          <ol class="md-search-result__list" role="presentation"></ol>
        </div>
      </div>
    </div>
  </div>
</div>
    
    
      <div class="md-header__source">
        <a href="https://github.com/nwchemgit/nwchem-wiki" title="Go to repository" class="md-source" data-md-component="source">
  <div class="md-source__icon md-icon">
    
    <svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 496 512"><!--! Font Awesome Free 6.5.2 by @fontawesome - https://fontawesome.com License - https://fontawesome.com/license/free (Icons: CC BY 4.0, Fonts: SIL OFL 1.1, Code: MIT License) Copyright 2024 Fonticons, Inc.--><path d="M165.9 397.4c0 2-2.3 3.6-5.2 3.6-3.3.3-5.6-1.3-5.6-3.6 0-2 2.3-3.6 5.2-3.6 3-.3 5.6 1.3 5.6 3.6zm-31.1-4.5c-.7 2 1.3 4.3 4.3 4.9 2.6 1 5.6 0 6.2-2s-1.3-4.3-4.3-5.2c-2.6-.7-5.5.3-6.2 2.3zm44.2-1.7c-2.9.7-4.9 2.6-4.6 4.9.3 2 2.9 3.3 5.9 2.6 2.9-.7 4.9-2.6 4.6-4.6-.3-1.9-3-3.2-5.9-2.9zM244.8 8C106.1 8 0 113.3 0 252c0 110.9 69.8 205.8 169.5 239.2 12.8 2.3 17.3-5.6 17.3-12.1 0-6.2-.3-40.4-.3-61.4 0 0-70 15-84.7-29.8 0 0-11.4-29.1-27.8-36.6 0 0-22.9-15.7 1.6-15.4 0 0 24.9 2 38.6 25.8 21.9 38.6 58.6 27.5 72.9 20.9 2.3-16 8.8-27.1 16-33.7-55.9-6.2-112.3-14.3-112.3-110.5 0-27.5 7.6-41.3 23.6-58.9-2.6-6.5-11.1-33.3 2.6-67.9 20.9-6.5 69 27 69 27 20-5.6 41.5-8.5 62.8-8.5s42.8 2.9 62.8 8.5c0 0 48.1-33.6 69-27 13.7 34.7 5.2 61.4 2.6 67.9 16 17.7 25.8 31.5 25.8 58.9 0 96.5-58.9 104.2-114.8 110.5 9.2 7.9 17 22.9 17 46.4 0 33.7-.3 75.4-.3 83.6 0 6.5 4.6 14.4 17.3 12.1C428.2 457.8 496 362.9 496 252 496 113.3 383.5 8 244.8 8zM97.2 352.9c-1.3 1-1 3.3.7 5.2 1.6 1.6 3.9 2.3 5.2 1 1.3-1 1-3.3-.7-5.2-1.6-1.6-3.9-2.3-5.2-1zm-10.8-8.1c-.7 1.3.3 2.9 2.3 3.9 1.6 1 3.6.7 4.3-.7.7-1.3-.3-2.9-2.3-3.9-2-.6-3.6-.3-4.3.7zm32.4 35.6c-1.6 1.3-1 4.3 1.3 6.2 2.3 2.3 5.2 2.6 6.5 1 1.3-1.3.7-4.3-1.3-6.2-2.2-2.3-5.2-2.6-6.5-1zm-11.4-14.7c-1.6 1-1.6 3.6 0 5.9 1.6 2.3 4.3 3.3 5.6 2.3 1.6-1.3 1.6-3.9 0-6.2-1.4-2.3-4-3.3-5.6-2z"/></svg>
  </div>
  <div class="md-source__repository">
    GitHub
  </div>
</a>
      </div>
    
  </nav>
  
</header>
    
    <div class="md-container" data-md-component="container">
      
      
      <main class="md-main" data-md-component="main">
        <div class="md-main__inner md-grid">
          
            
              <div class="md-sidebar md-sidebar--primary" data-md-component="sidebar" data-md-type="navigation" >
                <div class="md-sidebar__scrollwrap">
                  <div class="md-sidebar__inner">
                    

<nav class="md-nav md-nav--primary" aria-label="Navigation" data-md-level="0">
  <label class="md-nav__title" for="__drawer">
    <a href="index.html" title="NWChem" class="md-nav__button md-logo" aria-label="NWChem" data-md-component="logo">
      
  <img src="assets/MS3logo.png" alt="logo">

    </a>
    NWChem
  </label>
  
    <div class="md-nav__source">
      <a href="https://github.com/nwchemgit/nwchem-wiki" title="Go to repository" class="md-source" data-md-component="source">
  <div class="md-source__icon md-icon">
    
    <svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 496 512"><!--! Font Awesome Free 6.5.2 by @fontawesome - https://fontawesome.com License - https://fontawesome.com/license/free (Icons: CC BY 4.0, Fonts: SIL OFL 1.1, Code: MIT License) Copyright 2024 Fonticons, Inc.--><path d="M165.9 397.4c0 2-2.3 3.6-5.2 3.6-3.3.3-5.6-1.3-5.6-3.6 0-2 2.3-3.6 5.2-3.6 3-.3 5.6 1.3 5.6 3.6zm-31.1-4.5c-.7 2 1.3 4.3 4.3 4.9 2.6 1 5.6 0 6.2-2s-1.3-4.3-4.3-5.2c-2.6-.7-5.5.3-6.2 2.3zm44.2-1.7c-2.9.7-4.9 2.6-4.6 4.9.3 2 2.9 3.3 5.9 2.6 2.9-.7 4.9-2.6 4.6-4.6-.3-1.9-3-3.2-5.9-2.9zM244.8 8C106.1 8 0 113.3 0 252c0 110.9 69.8 205.8 169.5 239.2 12.8 2.3 17.3-5.6 17.3-12.1 0-6.2-.3-40.4-.3-61.4 0 0-70 15-84.7-29.8 0 0-11.4-29.1-27.8-36.6 0 0-22.9-15.7 1.6-15.4 0 0 24.9 2 38.6 25.8 21.9 38.6 58.6 27.5 72.9 20.9 2.3-16 8.8-27.1 16-33.7-55.9-6.2-112.3-14.3-112.3-110.5 0-27.5 7.6-41.3 23.6-58.9-2.6-6.5-11.1-33.3 2.6-67.9 20.9-6.5 69 27 69 27 20-5.6 41.5-8.5 62.8-8.5s42.8 2.9 62.8 8.5c0 0 48.1-33.6 69-27 13.7 34.7 5.2 61.4 2.6 67.9 16 17.7 25.8 31.5 25.8 58.9 0 96.5-58.9 104.2-114.8 110.5 9.2 7.9 17 22.9 17 46.4 0 33.7-.3 75.4-.3 83.6 0 6.5 4.6 14.4 17.3 12.1C428.2 457.8 496 362.9 496 252 496 113.3 383.5 8 244.8 8zM97.2 352.9c-1.3 1-1 3.3.7 5.2 1.6 1.6 3.9 2.3 5.2 1 1.3-1 1-3.3-.7-5.2-1.6-1.6-3.9-2.3-5.2-1zm-10.8-8.1c-.7 1.3.3 2.9 2.3 3.9 1.6 1 3.6.7 4.3-.7.7-1.3-.3-2.9-2.3-3.9-2-.6-3.6-.3-4.3.7zm32.4 35.6c-1.6 1.3-1 4.3 1.3 6.2 2.3 2.3 5.2 2.6 6.5 1 1.3-1.3.7-4.3-1.3-6.2-2.2-2.3-5.2-2.6-6.5-1zm-11.4-14.7c-1.6 1-1.6 3.6 0 5.9 1.6 2.3 4.3 3.3 5.6 2.3 1.6-1.3 1.6-3.9 0-6.2-1.4-2.3-4-3.3-5.6-2z"/></svg>
  </div>
  <div class="md-source__repository">
    GitHub
  </div>
</a>
    </div>
  
  <ul class="md-nav__list" data-md-scrollfix>
    
      
    <li class="md-nav__item">
      <a href="index.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    NWChem Homepage
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Home.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    NWChem Manual
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item md-nav__item--nested">
      
        
        <input class="md-nav__toggle md-toggle " type="checkbox" id="__nav_3" >
        
          
          <label class="md-nav__link" for="__nav_3" id="__nav_3_label" tabindex="0">
            
  
  <span class="md-ellipsis">
    How to get NWChem
  </span>
  

            <span class="md-nav__icon md-icon"></span>
          </label>
        
        <nav class="md-nav" data-md-level="1" aria-labelledby="__nav_3_label" aria-expanded="false">
          <label class="md-nav__title" for="__nav_3">
            <span class="md-nav__icon md-icon"></span>
            How to get NWChem
          </label>
          <ul class="md-nav__list" data-md-scrollfix>
            
              
    <li class="md-nav__item">
      <a href="Download.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    How to download and install NWChem
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Compiling-NWChem.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Compiling NWChem from source
  </span>
  

      </a>
    </li>
  

          </ul>
        </nav>
      
    </li>
  

    <li class="md-nav__item md-nav__item--nested">
      
        
        <input class="md-nav__toggle md-toggle " type="checkbox" id="__nav_4" >
        
          
          <label class="md-nav__link" for="__nav_4" id="__nav_4_label" tabindex="0">
            
  
  <span class="md-ellipsis">
    Introduction 
  </span>
  

            <span class="md-nav__icon md-icon"></span>
          </label>
        
        <nav class="md-nav" data-md-level="1" aria-labelledby="__nav_4_label" aria-expanded="false">
          <label class="md-nav__title" for="__nav_4">
            <span class="md-nav__icon md-icon"></span>
            Introduction 
          </label>
          <ul class="md-nav__list" data-md-scrollfix>
            
              
    <li class="md-nav__item">
      <a href="Getting-Started.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Getting Started
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="NWChem-Architecture.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    NWChem Architecture
  </span>
  

      </a>
    </li>
  

          </ul>
        </nav>
      
    </li>
  

    <li class="md-nav__item">
      <a href="Capabilities.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Functionalities
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Top-level.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Top-level Directives
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Geometry.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Geometries
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Basis.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Basis sets
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="ECP.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Effective Core Potentials
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Relativistic-All-electron-Approximations.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Relativistic all-electron approximations
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item md-nav__item--nested">
      
        
        <input class="md-nav__toggle md-toggle " type="checkbox" id="__nav_11" >
        
          
          <label class="md-nav__link" for="__nav_11" id="__nav_11_label" tabindex="0">
            
  
  <span class="md-ellipsis">
    Quantum-Mechanical-Methods
  </span>
  

            <span class="md-nav__icon md-icon"></span>
          </label>
        
        <nav class="md-nav" data-md-level="1" aria-labelledby="__nav_11_label" aria-expanded="false">
          <label class="md-nav__title" for="__nav_11">
            <span class="md-nav__icon md-icon"></span>
            Quantum-Mechanical-Methods
          </label>
          <ul class="md-nav__list" data-md-scrollfix>
            
              
    <li class="md-nav__item">
      <a href="Hartree-Fock-Theory-for-Molecules.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Hartree-Fock
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Density-Functional-Theory-for-Molecules.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Density Functional Theory (DFT)
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Excited-State-Calculations.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    CIS, TDHF, TDDFT
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="RT-TDDFT.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Real-time TDDFT
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Plane-Wave-Density-Functional-Theory.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Plane-Wave Density Functional Theory
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="TCE.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Tensor Contraction Engine Module: CI, MBPT, and CC
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="MP2.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    MP2
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="CCSD.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Coupled Cluster Calculations
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Multiconfiguration_SCF.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    MCSCF
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="GW.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Molecular GW
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="XTB.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    XTB
  </span>
  

      </a>
    </li>
  

          </ul>
        </nav>
      
    </li>
  

    <li class="md-nav__item md-nav__item--nested">
      
        
        <input class="md-nav__toggle md-toggle " type="checkbox" id="__nav_12" >
        
          
          <label class="md-nav__link" for="__nav_12" id="__nav_12_label" tabindex="0">
            
  
  <span class="md-ellipsis">
    Quantum Molecular Dynamics
  </span>
  

            <span class="md-nav__icon md-icon"></span>
          </label>
        
        <nav class="md-nav" data-md-level="1" aria-labelledby="__nav_12_label" aria-expanded="false">
          <label class="md-nav__title" for="__nav_12">
            <span class="md-nav__icon md-icon"></span>
            Quantum Molecular Dynamics
          </label>
          <ul class="md-nav__list" data-md-scrollfix>
            
              
    <li class="md-nav__item">
      <a href="Plane-Wave-Density-Functional-Theory.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Plane-Wave Density Functional Theory
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Gaussian-Basis-AIMD.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Gaussian Basis AIMD
  </span>
  

      </a>
    </li>
  

          </ul>
        </nav>
      
    </li>
  

    <li class="md-nav__item md-nav__item--nested">
      
        
        <input class="md-nav__toggle md-toggle " type="checkbox" id="__nav_13" >
        
          
          <label class="md-nav__link" for="__nav_13" id="__nav_13_label" tabindex="0">
            
  
  <span class="md-ellipsis">
    Hybrid Approaches
  </span>
  

            <span class="md-nav__icon md-icon"></span>
          </label>
        
        <nav class="md-nav" data-md-level="1" aria-labelledby="__nav_13_label" aria-expanded="false">
          <label class="md-nav__title" for="__nav_13">
            <span class="md-nav__icon md-icon"></span>
            Hybrid Approaches
          </label>
          <ul class="md-nav__list" data-md-scrollfix>
            
              
    <li class="md-nav__item">
      <a href="Solvation-Models.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Solvation Models
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="VEM-Model.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    VEM (Vertical Excitation or Emission) Model
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="ONIOM.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Hybrid Calculations with ONIOM
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item md-nav__item--nested">
      
        
        <input class="md-nav__toggle md-toggle " type="checkbox" id="__nav_13_4" >
        
          
          <label class="md-nav__link" for="__nav_13_4" id="__nav_13_4_label" tabindex="0">
            
  
  <span class="md-ellipsis">
    QMMM
  </span>
  

            <span class="md-nav__icon md-icon"></span>
          </label>
        
        <nav class="md-nav" data-md-level="2" aria-labelledby="__nav_13_4_label" aria-expanded="false">
          <label class="md-nav__title" for="__nav_13_4">
            <span class="md-nav__icon md-icon"></span>
            QMMM
          </label>
          <ul class="md-nav__list" data-md-scrollfix>
            
              
    <li class="md-nav__item">
      <a href="qmmm_introduction.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    QMMM Introduction
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="QMMM.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    QMMM table of contents
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item md-nav__item--nested">
      
        
        <input class="md-nav__toggle md-toggle " type="checkbox" id="__nav_13_4_3" >
        
          
          <label class="md-nav__link" for="__nav_13_4_3" id="__nav_13_4_3_label" tabindex="0">
            
  
  <span class="md-ellipsis">
    QMMM Restart and Topology Files
  </span>
  

            <span class="md-nav__icon md-icon"></span>
          </label>
        
        <nav class="md-nav" data-md-level="3" aria-labelledby="__nav_13_4_3_label" aria-expanded="false">
          <label class="md-nav__title" for="__nav_13_4_3">
            <span class="md-nav__icon md-icon"></span>
            QMMM Restart and Topology Files
          </label>
          <ul class="md-nav__list" data-md-scrollfix>
            
              
    <li class="md-nav__item">
      <a href="QMMM_Restart_and_Topology_Files.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Overview
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="QMMM_Preparation_Prerequisites.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    QMMM Preparation Prerequisites
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Qmmm_preparation_basic.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Qmmm preparation basic
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Qmmm_preparation_solvation.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Qmmm preparation solvation
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Qmmm_preparation_constraints.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Qmmm preparation constraints
  </span>
  

      </a>
    </li>
  

          </ul>
        </nav>
      
    </li>
  

    <li class="md-nav__item md-nav__item--nested">
      
        
        <input class="md-nav__toggle md-toggle " type="checkbox" id="__nav_13_4_4" >
        
          
          <label class="md-nav__link" for="__nav_13_4_4" id="__nav_13_4_4_label" tabindex="0">
            
  
  <span class="md-ellipsis">
    QMMM Input File
  </span>
  

            <span class="md-nav__icon md-icon"></span>
          </label>
        
        <nav class="md-nav" data-md-level="3" aria-labelledby="__nav_13_4_4_label" aria-expanded="false">
          <label class="md-nav__title" for="__nav_13_4_4">
            <span class="md-nav__icon md-icon"></span>
            QMMM Input File
          </label>
          <ul class="md-nav__list" data-md-scrollfix>
            
              
    <li class="md-nav__item">
      <a href="QMMM_Input_File.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Overview
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="QMMM_QM_Parameters.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    QM_Parameters
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="QMMM_MM_Parameters.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    QMMM MM Parameters
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="QMMM_QMMM_Parameters.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    QM/MM parameters
  </span>
  

      </a>
    </li>
  

          </ul>
        </nav>
      
    </li>
  

    <li class="md-nav__item md-nav__item--nested">
      
        
        <input class="md-nav__toggle md-toggle " type="checkbox" id="__nav_13_4_5" >
        
          
          <label class="md-nav__link" for="__nav_13_4_5" id="__nav_13_4_5_label" tabindex="0">
            
  
  <span class="md-ellipsis">
    QMMMM Single Point Calculations
  </span>
  

            <span class="md-nav__icon md-icon"></span>
          </label>
        
        <nav class="md-nav" data-md-level="3" aria-labelledby="__nav_13_4_5_label" aria-expanded="false">
          <label class="md-nav__title" for="__nav_13_4_5">
            <span class="md-nav__icon md-icon"></span>
            QMMMM Single Point Calculations
          </label>
          <ul class="md-nav__list" data-md-scrollfix>
            
              
    <li class="md-nav__item">
      <a href="qmmm_sp_energy.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    QMMM Ground State Energy and Gradient
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="QMMM_Excited_States.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    QMMM Excited State Energy
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="qmmm_sp_property.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    QMMM Properties
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="QMMM_ESP.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    QMMM ESP Charge Analysis
  </span>
  

      </a>
    </li>
  

          </ul>
        </nav>
      
    </li>
  

    <li class="md-nav__item md-nav__item--nested">
      
        
        <input class="md-nav__toggle md-toggle " type="checkbox" id="__nav_13_4_6" >
        
          
          <label class="md-nav__link" for="__nav_13_4_6" id="__nav_13_4_6_label" tabindex="0">
            
  
  <span class="md-ellipsis">
    QMMM Potential Energy Surface Analysis
  </span>
  

            <span class="md-nav__icon md-icon"></span>
          </label>
        
        <nav class="md-nav" data-md-level="3" aria-labelledby="__nav_13_4_6_label" aria-expanded="false">
          <label class="md-nav__title" for="__nav_13_4_6">
            <span class="md-nav__icon md-icon"></span>
            QMMM Potential Energy Surface Analysis
          </label>
          <ul class="md-nav__list" data-md-scrollfix>
            
              
    <li class="md-nav__item">
      <a href="Qmmm_optimization.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    QMMM Optimization
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="QMMM_Transition_States.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    QMMM Transition States
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Qmmm_freq.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    QMMM Hessians and Frequency
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Qmmm_NEB_Calculations.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    QMMM Reaction Pathway Calculations with NEB
  </span>
  

      </a>
    </li>
  

          </ul>
        </nav>
      
    </li>
  

    <li class="md-nav__item">
      <a href="QMMM_Dynamics.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    QMMM Dynamics
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="QMMM_Free_Energy.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    QMMM Free Energy
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="QMMM_Appendix.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    QMMM Apppendix
  </span>
  

      </a>
    </li>
  

          </ul>
        </nav>
      
    </li>
  

    <li class="md-nav__item">
      <a href="Bq.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Point charges
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="1D-RISM.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    1-D RISM
  </span>
  

      </a>
    </li>
  

          </ul>
        </nav>
      
    </li>
  

    <li class="md-nav__item md-nav__item--nested">
      
        
        <input class="md-nav__toggle md-toggle " type="checkbox" id="__nav_14" >
        
          
          <label class="md-nav__link" for="__nav_14" id="__nav_14_label" tabindex="0">
            
  
  <span class="md-ellipsis">
    Potential Energy Surface Analysis
  </span>
  

            <span class="md-nav__icon md-icon"></span>
          </label>
        
        <nav class="md-nav" data-md-level="1" aria-labelledby="__nav_14_label" aria-expanded="false">
          <label class="md-nav__title" for="__nav_14">
            <span class="md-nav__icon md-icon"></span>
            Potential Energy Surface Analysis
          </label>
          <ul class="md-nav__list" data-md-scrollfix>
            
              
    <li class="md-nav__item">
      <a href="Geometry-Optimization.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Geometry Optimization
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Hessians-and-Vibrational-Frequencies.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Hessians
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Constraints.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Constraints
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Nudged-Elastic-Band-and-Zero-Temperature-String-Methods.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Nudged Elastic Band and Zero Temperature String Methods
  </span>
  

      </a>
    </li>
  

          </ul>
        </nav>
      
    </li>
  

    <li class="md-nav__item md-nav__item--nested">
      
        
        <input class="md-nav__toggle md-toggle " type="checkbox" id="__nav_15" >
        
          
          <label class="md-nav__link" for="__nav_15" id="__nav_15_label" tabindex="0">
            
  
  <span class="md-ellipsis">
    Electronic Structure Analysis
  </span>
  

            <span class="md-nav__icon md-icon"></span>
          </label>
        
        <nav class="md-nav" data-md-level="1" aria-labelledby="__nav_15_label" aria-expanded="false">
          <label class="md-nav__title" for="__nav_15">
            <span class="md-nav__icon md-icon"></span>
            Electronic Structure Analysis
          </label>
          <ul class="md-nav__list" data-md-scrollfix>
            
              
    <li class="md-nav__item">
      <a href="Properties.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Properties
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="ESP.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Electrostatic potentials
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="DPLOT.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    DPLOT
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="FCIDUMP.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    FCIDUMP
  </span>
  

      </a>
    </li>
  

          </ul>
        </nav>
      
    </li>
  

    <li class="md-nav__item md-nav__item--nested">
      
        
        <input class="md-nav__toggle md-toggle " type="checkbox" id="__nav_16" >
        
          
          <label class="md-nav__link" for="__nav_16" id="__nav_16_label" tabindex="0">
            
  
  <span class="md-ellipsis">
    Other-Capabilities
  </span>
  

            <span class="md-nav__icon md-icon"></span>
          </label>
        
        <nav class="md-nav" data-md-level="1" aria-labelledby="__nav_16_label" aria-expanded="false">
          <label class="md-nav__title" for="__nav_16">
            <span class="md-nav__icon md-icon"></span>
            Other-Capabilities
          </label>
          <ul class="md-nav__list" data-md-scrollfix>
            
              
    <li class="md-nav__item">
      <a href="Electron-Transfer.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Electron Transfer
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Python.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Controlling NWChem with Python
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Quantum.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Quantum
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="VSCF.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Vibrational SCF (VSCF)
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="CCCA_method.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Correlation consistent Composite Approach (ccCA)
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Interface.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Interfaces to Other Programs
  </span>
  

      </a>
    </li>
  

          </ul>
        </nav>
      
    </li>
  

    <li class="md-nav__item md-nav__item--nested">
      
        
        <input class="md-nav__toggle md-toggle " type="checkbox" id="__nav_17" >
        
          
          <label class="md-nav__link" for="__nav_17" id="__nav_17_label" tabindex="0">
            
  
  <span class="md-ellipsis">
    Molecular Mechanics
  </span>
  

            <span class="md-nav__icon md-icon"></span>
          </label>
        
        <nav class="md-nav" data-md-level="1" aria-labelledby="__nav_17_label" aria-expanded="false">
          <label class="md-nav__title" for="__nav_17">
            <span class="md-nav__icon md-icon"></span>
            Molecular Mechanics
          </label>
          <ul class="md-nav__list" data-md-scrollfix>
            
              
    <li class="md-nav__item">
      <a href="Prepare.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Prepare
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="MD.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Molecular dynamics
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Analysis.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Analysis
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Format_of_MD_Files.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Format of MD files
  </span>
  

      </a>
    </li>
  

          </ul>
        </nav>
      
    </li>
  

    <li class="md-nav__item">
      <a href="Python.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Controlling NWChem with Python
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item md-nav__item--nested">
      
        
        <input class="md-nav__toggle md-toggle " type="checkbox" id="__nav_19" >
        
          
          <label class="md-nav__link" for="__nav_19" id="__nav_19_label" tabindex="0">
            
  
  <span class="md-ellipsis">
    NWChem Examples
  </span>
  

            <span class="md-nav__icon md-icon"></span>
          </label>
        
        <nav class="md-nav" data-md-level="1" aria-labelledby="__nav_19_label" aria-expanded="false">
          <label class="md-nav__title" for="__nav_19">
            <span class="md-nav__icon md-icon"></span>
            NWChem Examples
          </label>
          <ul class="md-nav__list" data-md-scrollfix>
            
              
    <li class="md-nav__item">
      <a href="Sample.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Sample input files
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Geometry-examples.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Examples of geometries using symmetry
  </span>
  

      </a>
    </li>
  

          </ul>
        </nav>
      
    </li>
  

    <li class="md-nav__item">
      <a href="Benchmarks.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Benchmarks performed with NWChem
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Known-Bugs.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Known Bugs
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item md-nav__item--active">
      
      <input class="md-nav__toggle md-toggle" type="checkbox" id="__toc">
      
      
        <label class="md-nav__link md-nav__link--active" for="__toc">
          
  
  <span class="md-ellipsis">
    FAQ
  </span>
  

          <span class="md-nav__icon md-icon"></span>
        </label>
      
      <a href="FAQ.html" class="md-nav__link md-nav__link--active">
        
  
  <span class="md-ellipsis">
    FAQ
  </span>
  

      </a>
      
        
<nav class="md-nav md-nav--secondary" aria-label="Table of contents">
  
  
    <label class="md-nav__title" for="__toc">
      <span class="md-nav__icon md-icon"></span>
      Table of contents
    </label>
    <ul class="md-nav__list" data-md-component="toc" data-md-scrollfix>
      
        <li class="md-nav__item">
  <a href="#where-is-the-users-manual" class="md-nav__link">
    <span class="md-ellipsis">
      Where is the User&rsquo;s Manual?
    </span>
  </a>
  
</li>
      
        <li class="md-nav__item">
  <a href="#where-do-i-go-for-help-with-a-global-arrays-problem" class="md-nav__link">
    <span class="md-ellipsis">
      Where do I go for help with a Global Arrays problem?
    </span>
  </a>
  
</li>
      
        <li class="md-nav__item">
  <a href="#where-do-i-go-for-help-with-nwchem-problems" class="md-nav__link">
    <span class="md-ellipsis">
      Where do I go for help with NWChem problems?
    </span>
  </a>
  
</li>
      
        <li class="md-nav__item">
  <a href="#where-do-i-find-the-installation-instructions" class="md-nav__link">
    <span class="md-ellipsis">
      Where do I find the installation instructions?
    </span>
  </a>
  
</li>
      
        <li class="md-nav__item">
  <a href="#installation-problem-for-the-tools-directory" class="md-nav__link">
    <span class="md-ellipsis">
      Installation Problem for the tools directory
    </span>
  </a>
  
</li>
      
        <li class="md-nav__item">
  <a href="#what-are-armci-and-armci_network" class="md-nav__link">
    <span class="md-ellipsis">
      What are ARMCI and ARMCI_NETWORK?
    </span>
  </a>
  
</li>
      
        <li class="md-nav__item">
  <a href="#input-problem-no-output" class="md-nav__link">
    <span class="md-ellipsis">
      Input Problem: no output
    </span>
  </a>
  
</li>
      
        <li class="md-nav__item">
  <a href="#input-problem-autoz-fails-to-generate-valid-internal-coordinates" class="md-nav__link">
    <span class="md-ellipsis">
      Input problem: AUTOZ fails to generate valid internal coordinates
    </span>
  </a>
  
</li>
      
        <li class="md-nav__item">
  <a href="#how-do-i-restart-a-geometry-optimization" class="md-nav__link">
    <span class="md-ellipsis">
      How do I restart a geometry optimization?
    </span>
  </a>
  
</li>
      
        <li class="md-nav__item">
  <a href="#execution-problem-how-do-i-set-the-value-of-armci_default_shmmax" class="md-nav__link">
    <span class="md-ellipsis">
      Execution Problem: How do I set the value of ARMCI_DEFAULT_SHMMAX?
    </span>
  </a>
  
</li>
      
        <li class="md-nav__item">
  <a href="#wsl-execution-problems" class="md-nav__link">
    <span class="md-ellipsis">
      WSL execution problems
    </span>
  </a>
  
</li>
      
        <li class="md-nav__item">
  <a href="#how-do-i-increase-the-number-of-digits-of-the-s-matrix-printout" class="md-nav__link">
    <span class="md-ellipsis">
      How do I increase the number of digits of the S matrix printout
    </span>
  </a>
  
</li>
      
        <li class="md-nav__item">
  <a href="#linear-dependencies" class="md-nav__link">
    <span class="md-ellipsis">
      Linear Dependencies
    </span>
  </a>
  
</li>
      
        <li class="md-nav__item">
  <a href="#discrepancy-on-the-number-of-basis-functions-spherical-vs-cartesian-functions" class="md-nav__link">
    <span class="md-ellipsis">
      Discrepancy on the number of basis functions: spherical vs cartesian functions
    </span>
  </a>
  
</li>
      
        <li class="md-nav__item">
  <a href="#starting-nwchem-with-mpirun-np-1-crashes" class="md-nav__link">
    <span class="md-ellipsis">
      Starting NWChem with mpirun -np 1 crashes
    </span>
  </a>
  
</li>
      
        <li class="md-nav__item">
  <a href="#nb_wait_for_handle-error" class="md-nav__link">
    <span class="md-ellipsis">
      nb_wait_for_handle Error
    </span>
  </a>
  
</li>
      
        <li class="md-nav__item">
  <a href="#memory-errors" class="md-nav__link">
    <span class="md-ellipsis">
      Memory errors
    </span>
  </a>
  
</li>
      
    </ul>
  
</nav>
      
    </li>
  

    <li class="md-nav__item">
      <a href="Tutorials.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    NWChem Tutorials
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Forum.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Forum
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Archived-Forum.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Archived Forum
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="EMSL_Arrows.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    EMSL Arrows
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item md-nav__item--nested">
      
        
        <input class="md-nav__toggle md-toggle " type="checkbox" id="__nav_27" >
        
          
          <label class="md-nav__link" for="__nav_27" id="__nav_27_label" tabindex="0">
            
  
  <span class="md-ellipsis">
    Supplementary Information
  </span>
  

            <span class="md-nav__icon md-icon"></span>
          </label>
        
        <nav class="md-nav" data-md-level="1" aria-labelledby="__nav_27_label" aria-expanded="false">
          <label class="md-nav__title" for="__nav_27">
            <span class="md-nav__icon md-icon"></span>
            Supplementary Information
          </label>
          <ul class="md-nav__list" data-md-scrollfix>
            
              
    <li class="md-nav__item">
      <a href="https://hpc.pnl.gov/globalarrays/" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Global Arrays
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="ARMCI.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Choosing the ARMCI Library
  </span>
  

      </a>
    </li>
  

          </ul>
        </nav>
      
    </li>
  

    <li class="md-nav__item">
      <a href="Interfaces-with-External-Software.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Interfaces with External Software
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Software-supporting-NWChem.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Software supporting NWChem
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Containers.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Containers
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="https://nwchemgit.github.io/nwchemusermanual.pdf" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Documentation in PDF format
  </span>
  

      </a>
    </li>
  

  </ul>
</nav>
                  </div>
                </div>
              </div>
            
            
              <div class="md-sidebar md-sidebar--secondary" data-md-component="sidebar" data-md-type="toc" >
                <div class="md-sidebar__scrollwrap">
                  <div class="md-sidebar__inner">
                    

<nav class="md-nav md-nav--secondary" aria-label="Table of contents">
  
  
    <label class="md-nav__title" for="__toc">
      <span class="md-nav__icon md-icon"></span>
      Table of contents
    </label>
    <ul class="md-nav__list" data-md-component="toc" data-md-scrollfix>
      
        <li class="md-nav__item">
  <a href="#where-is-the-users-manual" class="md-nav__link">
    <span class="md-ellipsis">
      Where is the User&rsquo;s Manual?
    </span>
  </a>
  
</li>
      
        <li class="md-nav__item">
  <a href="#where-do-i-go-for-help-with-a-global-arrays-problem" class="md-nav__link">
    <span class="md-ellipsis">
      Where do I go for help with a Global Arrays problem?
    </span>
  </a>
  
</li>
      
        <li class="md-nav__item">
  <a href="#where-do-i-go-for-help-with-nwchem-problems" class="md-nav__link">
    <span class="md-ellipsis">
      Where do I go for help with NWChem problems?
    </span>
  </a>
  
</li>
      
        <li class="md-nav__item">
  <a href="#where-do-i-find-the-installation-instructions" class="md-nav__link">
    <span class="md-ellipsis">
      Where do I find the installation instructions?
    </span>
  </a>
  
</li>
      
        <li class="md-nav__item">
  <a href="#installation-problem-for-the-tools-directory" class="md-nav__link">
    <span class="md-ellipsis">
      Installation Problem for the tools directory
    </span>
  </a>
  
</li>
      
        <li class="md-nav__item">
  <a href="#what-are-armci-and-armci_network" class="md-nav__link">
    <span class="md-ellipsis">
      What are ARMCI and ARMCI_NETWORK?
    </span>
  </a>
  
</li>
      
        <li class="md-nav__item">
  <a href="#input-problem-no-output" class="md-nav__link">
    <span class="md-ellipsis">
      Input Problem: no output
    </span>
  </a>
  
</li>
      
        <li class="md-nav__item">
  <a href="#input-problem-autoz-fails-to-generate-valid-internal-coordinates" class="md-nav__link">
    <span class="md-ellipsis">
      Input problem: AUTOZ fails to generate valid internal coordinates
    </span>
  </a>
  
</li>
      
        <li class="md-nav__item">
  <a href="#how-do-i-restart-a-geometry-optimization" class="md-nav__link">
    <span class="md-ellipsis">
      How do I restart a geometry optimization?
    </span>
  </a>
  
</li>
      
        <li class="md-nav__item">
  <a href="#execution-problem-how-do-i-set-the-value-of-armci_default_shmmax" class="md-nav__link">
    <span class="md-ellipsis">
      Execution Problem: How do I set the value of ARMCI_DEFAULT_SHMMAX?
    </span>
  </a>
  
</li>
      
        <li class="md-nav__item">
  <a href="#wsl-execution-problems" class="md-nav__link">
    <span class="md-ellipsis">
      WSL execution problems
    </span>
  </a>
  
</li>
      
        <li class="md-nav__item">
  <a href="#how-do-i-increase-the-number-of-digits-of-the-s-matrix-printout" class="md-nav__link">
    <span class="md-ellipsis">
      How do I increase the number of digits of the S matrix printout
    </span>
  </a>
  
</li>
      
        <li class="md-nav__item">
  <a href="#linear-dependencies" class="md-nav__link">
    <span class="md-ellipsis">
      Linear Dependencies
    </span>
  </a>
  
</li>
      
        <li class="md-nav__item">
  <a href="#discrepancy-on-the-number-of-basis-functions-spherical-vs-cartesian-functions" class="md-nav__link">
    <span class="md-ellipsis">
      Discrepancy on the number of basis functions: spherical vs cartesian functions
    </span>
  </a>
  
</li>
      
        <li class="md-nav__item">
  <a href="#starting-nwchem-with-mpirun-np-1-crashes" class="md-nav__link">
    <span class="md-ellipsis">
      Starting NWChem with mpirun -np 1 crashes
    </span>
  </a>
  
</li>
      
        <li class="md-nav__item">
  <a href="#nb_wait_for_handle-error" class="md-nav__link">
    <span class="md-ellipsis">
      nb_wait_for_handle Error
    </span>
  </a>
  
</li>
      
        <li class="md-nav__item">
  <a href="#memory-errors" class="md-nav__link">
    <span class="md-ellipsis">
      Memory errors
    </span>
  </a>
  
</li>
      
    </ul>
  
</nav>
                  </div>
                </div>
              </div>
            
          
            <div class="md-content" data-md-component="content">
              <article class="md-content__inner md-typeset">
                
                  
    <a href="https://github.com/nwchemgit/nwchem-wiki/edit/master/FAQ.md" title="Edit this page" class="md-content__button md-icon">
      
      <svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 24 24"><path d="M20.71 7.04c.39-.39.39-1.04 0-1.41l-2.34-2.34c-.37-.39-1.02-.39-1.41 0l-1.84 1.83 3.75 3.75M3 17.25V21h3.75L17.81 9.93l-3.75-3.75L3 17.25Z"/></svg>
    </a>
  
  
    <a href="https://github.com/nwchemgit/nwchem-wiki/raw/master/FAQ.md" title="View source of this page" class="md-content__button md-icon">
      
      <svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 24 24"><path d="M12 9a3 3 0 0 0-3 3 3 3 0 0 0 3 3 3 3 0 0 0 3-3 3 3 0 0 0-3-3m0 8a5 5 0 0 1-5-5 5 5 0 0 1 5-5 5 5 0 0 1 5 5 5 5 0 0 1-5 5m0-12.5C7 4.5 2.73 7.61 1 12c1.73 4.39 6 7.5 11 7.5s9.27-3.11 11-7.5c-1.73-4.39-6-7.5-11-7.5Z"/></svg>
    </a>
  

<h1 id="general-information-about-nwchem">General information about NWChem<a class="headerlink" href="#general-information-about-nwchem" title="Permanent link">&para;</a></h1>
<h2 id="where-is-the-users-manual">Where is the User&rsquo;s Manual?<a class="headerlink" href="#where-is-the-users-manual" title="Permanent link">&para;</a></h2>
<p>The NWChem User&rsquo;s Manual is now at
<a href="https://nwchemgit.github.io/Home.html">https://nwchemgit.github.io/Home.html</a></p>
<h2 id="where-do-i-go-for-help-with-a-global-arrays-problem">Where do I go for help with a Global Arrays problem?<a class="headerlink" href="#where-do-i-go-for-help-with-a-global-arrays-problem" title="Permanent link">&para;</a></h2>
<p>If you have problems with compiling the tools directory, please visit
the Global Arrays Google group at
<a href="http://groups.google.com/g/hpctools/">http://groups.google.com/g/hpctools/</a> or visit the Global Arrays
website at <a href="http://hpc.pnl.gov/globalarrays/">http://hpc.pnl.gov/globalarrays/</a></p>
<h2 id="where-do-i-go-for-help-with-nwchem-problems">Where do I go for help with NWChem problems?<a class="headerlink" href="#where-do-i-go-for-help-with-nwchem-problems" title="Permanent link">&para;</a></h2>
<p>Please post your NWChem issue to the NWChem forum hosted on Google Groups at
<a href="https://groups.google.com/g/nwchem-forum">https://groups.google.com/g/nwchem-forum</a></p>
<h2 id="where-do-i-find-the-installation-instructions">Where do I find the installation instructions?<a class="headerlink" href="#where-do-i-find-the-installation-instructions" title="Permanent link">&para;</a></h2>
<p>For updated instructions for compiling NWChem please visit the following
URL <a href="https://nwchemgit.github.io/Compiling-NWChem.html">https://nwchemgit.github.io/Compiling-NWChem.html</a></p>
<h2 id="installation-problem-for-the-tools-directory">Installation Problem for the tools directory<a class="headerlink" href="#installation-problem-for-the-tools-directory" title="Permanent link">&para;</a></h2>
<p>When compiling the tools directory, you might see the compilation
stopping with the message</p>
<pre><code>configure: error: could not compile simple C MPI program
</code></pre>
<p>This is most likely due to incorrect settings for the
<code>MPI_LIB</code>, <code>MPI_INCLUDE</code> and <code>LIBMPI</code> environment variables. The
suggested course of action is to unset all of the
three variables above and point your <code>PATH</code> env. variable to the
location of <code>mpif90</code>. If bash is your shell choice, this can be
accomplished by typing</p>
<pre><code>unset MPI_LIB
unset MPI_INCLUDE
unset LIBMPI
export PATH=&quot;directory where mpif90 is located&quot;:$PATH
</code></pre>
<h2 id="what-are-armci-and-armci_network">What are ARMCI and ARMCI_NETWORK?<a class="headerlink" href="#what-are-armci-and-armci_network" title="Permanent link">&para;</a></h2>
<p>ARMCI is a library used by Global Arrays (both ARMCI and GA source code
is located in NWChem&rsquo;s tools directory). More information can be found
at the following URL <a href="http://hpc.pnl.gov/armci">http://hpc.pnl.gov/armci</a><br />
If your installation
uses a fast network and you are aiming to get optimal communication
performance, you might want to assign a non-default value to
<code>ARMCI_NETWORK</code>.<br />
The following links contained useful information about
<code>ARMCI_NETWORK</code>:  </p>
<ul>
<li><a href="ARMCI.html">Choosing the ARMCI library</a></li>
<li><a href="Compiling-NWChem.html#setting-up-the-proper-environment-variables">Choosing the proper environment variables when compiling NWChem</a>  </li>
</ul>
<h2 id="input-problem-no-output">Input Problem: no output<a class="headerlink" href="#input-problem-no-output" title="Permanent link">&para;</a></h2>
<p>You might encounter the following error message:</p>
<pre><code>! warning: processed input with no task
</code></pre>
<p>Have you used emacs to create your input file? Emacs usually does not
put and an end-of-line as a last character of the file, therefore the
NWChem input parser ignores the last line of your input (the one
containing the task directive). To fix the problem, add one more blank
line after the task line and your task directive will be executed.</p>
<h2 id="input-problem-autoz-fails-to-generate-valid-internal-coordinates">Input problem: AUTOZ fails to generate valid internal coordinates<a class="headerlink" href="#input-problem-autoz-fails-to-generate-valid-internal-coordinates" title="Permanent link">&para;</a></h2>
<p>If <a href="Keywords-for-the-GEOMETRY-directive.html#autoznoautoz">AUTOZ</a> fails, NWChem will default to using Cartesian coordinates (and
ignore any zcoord data) so you don&rsquo;t have to do anything unless you
really need to use internal coordinates. An exception are certain cases
where we have a molecule that contains a linear chain of 4 or more
atoms, in which case the code will fail (see item 2. for work arounds).
For small systems you can easily construct a Z-matrix, but for larger
systems this can be quite hard.</p>
<p>First check your input. Are you using the correct units? The default is
Angstroms. If you input atomic units but did not tell NWChem, then it&rsquo;s
no wonder things are breaking. Also, is the geometry physically
sensible? If atoms are too close to each other you&rsquo;ll get many
unphysical bonds, whereas if they are too far apart AUTOZ will not be
able to figure out how to connect things.</p>
<p>Once the obvious has been checked, there are several possible modes of
failure, some of which may be worked around in the input.</p>
<ol>
<li>
<p>Strictly linear molecules with 3 or more atoms. AUTOZ does not
generate linear bend coordinates, but, just as in a real Z-matrix, you
can specify a dummy center that is not co-linear. There are two relevant
tips:</p>
</li>
<li>
<p>constrain the dummy center to be not co-linear otherwise the
center could become co-linear. Also, the inevitable small forces on the
dummy center can confuse the optimizer.</p>
</li>
<li>put the dummy center far
enough away so that only one connection is generated.</li>
</ol>
<p>E.g., this input for acetylene will not use internals</p>
<pre><code> geometry
   h  0  0  0
   c  0  0  1
   c  0  0  2.2
   h  0  0  3.2
 end

 but this one will

 geometry
   zcoord
     bond    2 3  3.0  cx constant
     angle 1 2 3 90.0 hcx constant
   end
   h  0  0  0
   c  0  0  1
   x  3  0  1
   c  0  0  2.2
   h  0  0  3.2
 end
</code></pre>
<ol>
<li>
<p>Larger molecules that contain a strictly linear chain of four or
more atoms (that ends in a free atom). For these molecules the autoz
will fail and the code can currently not recover by using cartesians.
One has to explicitly define noautoz in the geometry input to make it
work. If internal coordinates are required one can fix it in the same
manner as described above. However, you can also force a connection to a
real nearby atom.</p>
</li>
<li>
<p>Very highly connected systems generate too many internal coordinates
which can make optimization in redundant internals less efficient than
in Cartesians. For systems such as clusters of atoms or small molecules,
try using a smaller value of the scaling factor for covalent radii</p>
</li>
</ol>
<pre><code>zcoord; cvr_scaling 0.9; end
</code></pre>
<p>In addition to this you can also try specifying a minimal set of bonds
to connect the fragments.</p>
<p>If these together don&rsquo;t work, then you&rsquo;re out of luck. Use either 
Cartesians coordinates (by using the geometry <a href="Keywords-for-the-GEOMETRY-directive.html#autoznoautoz">NOAUTOZ</a> keyword) or
supply your own Z-matrix (using the <a href="ZMATRIX.html">ZMATRIX</a> input option).</p>
<h2 id="how-do-i-restart-a-geometry-optimization">How do I restart a geometry optimization?<a class="headerlink" href="#how-do-i-restart-a-geometry-optimization" title="Permanent link">&para;</a></h2>
<p>If you have saved the restart information that is kept in the permanent
directory, then you can restart a calculation, as long as it did not
crash while writing to the data base.</p>
<p>Following are two input files. The first starts a geometry optimization
for ammonia. If this stops for nearly any reason such as it was
interrupted, ran out of time or disk space, or exceeded the maximum
number of iterations, then it may be restarted with the second job.</p>
<p>The key points are</p>
<ul>
<li>The first job contains a START directive with a name for the
    calculation.</li>
<li>All subsequent jobs should contain a RESTART directive with the same
    name for the calculation.</li>
<li>All jobs must specify the same permanent directory. The default
    permanent directory is the current directory.</li>
<li>If you want to change anything in the restart job, just put the data
    before the task directive. Otherwise, all options will be the same
    as in the original job.</li>
</ul>
<p>Job 1.</p>
<pre><code> start ammonia
 permanent_dir /u/myfiles

 geometry
   zmatrix
     n
     h 1 nh
     h 1 nh 2 hnh
     h 1 nh 2 hnh 3 hnh -1
   variables
     nh 1.
     hnh 115.
   end
 end

 basis
   n library 3-21g; h library 3-21g
 end

 task scf optimize
</code></pre>
<p>Job 2.</p>
<pre><code> restart ammonia
 permanent_dir /u/myfiles

 task scf optimize
</code></pre>
<h2 id="execution-problem-how-do-i-set-the-value-of-armci_default_shmmax">Execution Problem: How do I set the value of ARMCI_DEFAULT_SHMMAX?<a class="headerlink" href="#execution-problem-how-do-i-set-the-value-of-armci_default_shmmax" title="Permanent link">&para;</a></h2>
<p>Some ARMCI_NETWORK values (e.g. OPENIB) depend on the
<code>ARMCI_DEFAULT_SHMMAX</code> value for large allocations of Global memory. We
recommend a value of &ndash; at least &ndash; 2048, e.g. in bash shell parlance</p>
<pre><code>export ARMCI_DEFAULT_SHMMAX=2048
</code></pre>
<p>A value of 2048 for ARMCI_DEFAULT_SHMMAX corresponds to 2048 GBytes,
equal to 2048<em>1024</em>1024=2147483648 bytes. For
ARMCI_DEFAULT_SHMMAX=2048 to work, it is necessary that kernel
parameter <code>kernel.shmmax</code> to be greater than 2147483648. You can check
the current value of <code>kernel.shmmax</code> on your system by typing</p>
<pre><code>sysctl kernel.shmmax
</code></pre>
<p>More detail about kernel.shmmax can be found at this <a href="https://access.redhat.com/documentation/en-us/red_hat_enterprise_linux/5/html/tuning_and_optimizing_red_hat_enterprise_linux_for_oracle_9i_and_10g_databases/sect-oracle_9i_and_10g_tuning_guide-setting_shared_memory-setting_shmall_parameter">link</a></p>
<h2 id="wsl-execution-problems">WSL execution problems<a class="headerlink" href="#wsl-execution-problems" title="Permanent link">&para;</a></h2>
<p>NWChem runs on Windows Subsystem for Linux (WSL) can crash with the error message</p>
<pre><code>--------------------------------------------------------------------------
WARNING: Linux kernel CMA support was requested via the
btl_vader_single_copy_mechanism MCA variable, but CMA support is
not available due to restrictive ptrace settings.

The vader shared memory BTL will fall back on another single-copy
mechanism if one is available. This may result in lower performance.

  Local host: hostabc
--------------------------------------------------------------------------
[hostabc:16805] 1 more process has sent help message help-btl-vader.txt / cma-permission-denied
[hostabc:16805] Set MCA parameter &quot;orte_base_help_aggregate&quot; to 0 to see all help / error messages
</code></pre>
<p>The error can be fixed with the following command</p>
<pre><code>echo 0 | sudo tee /proc/sys/kernel/yama/ptrace_scope
</code></pre>
<p>More details at</p>
<ul>
<li><a href="https://github.com/Microsoft/WSL/issues/3397#issuecomment-417876710">https://github.com/Microsoft/WSL/issues/3397#issuecomment-417876710</a>  </li>
<li><a href="https://nwchemgit.github.io/Special_AWCforum/st/id2939/mpirun_nwchem_on_Windows_Subsyst....html">https://nwchemgit.github.io/Special_AWCforum/st/id2939/mpirun_nwchem_on_Windows_Subsyst....html</a>  </li>
</ul>
<h2 id="how-do-i-increase-the-number-of-digits-of-the-s-matrix-printout">How do I increase the number of digits of the S matrix printout<a class="headerlink" href="#how-do-i-increase-the-number-of-digits-of-the-s-matrix-printout" title="Permanent link">&para;</a></h2>
<p>The only way to increase the number of digits of the AO overlap matrix printout is by modify the source code of
the <code>ga_print()</code> function.</p>
<p>For example, in the cagse NWChem 7.0.2, you can do this by editing the C source code in
$NWCHEM_TOP/src/tools/ga-5.7.2/global/src/global.util.c by increaseing the number of digits from 5 to 7</p>
<pre><code>--- global.util.c.org 1969-07-20 15:50:45.000000000 -0700
+++ global.util.c 1969-07-20 15:51:19.000000000 -0700
@@ -122,22 +122,22 @@
             case C_DBL:
               pnga_get(g_a, lo, hi, dbuf, &amp;ld);
               for(jj=0; jj&lt;(jmax-j+1); jj++)
-                fprintf(file,&quot; %11.5f&quot;,dbuf[jj]);
+                fprintf(file,&quot; %11.7f&quot;,dbuf[jj]);
               break;
             case C_DCPL:
               pnga_get(g_a, lo, hi, dbuf, &amp;ld);
               for(jj=0; jj&lt;(jmax-j+1); jj+=2)
-                fprintf(file,&quot; %11.5f,%11.5f&quot;,dbuf[jj], dbuf[jj+1]);
+                fprintf(file,&quot; %11.7f,%11.7f&quot;,dbuf[jj], dbuf[jj+1]);
               break;
             case C_SCPL:
               pnga_get(g_a, lo, hi, dbuf, &amp;ld);
               for(jj=0; jj&lt;(jmax-j+1); jj+=2)
-                fprintf(file,&quot; %11.5f,%11.5f&quot;,dbuf[jj], dbuf[jj+1]);
+                fprintf(file,&quot; %11.7f,%11.7f&quot;,dbuf[jj], dbuf[jj+1]);
               break;
             case C_FLOAT:
               pnga_get(g_a, lo, hi, fbuf, &amp;ld);
               for(jj=0; jj&lt;(jmax-j+1); jj++)
-                fprintf(file,&quot; %11.5f&quot;,fbuf[jj]);
+                fprintf(file,&quot; %11.7f&quot;,fbuf[jj]);
               break;       
             case C_LONG:
               pnga_get(g_a, lo, hi, lbuf, &amp;ld);
@@ -229,22 +229,22 @@
             case C_DBL:
               pnga_get(g_a, lo, hi, dbuf, &amp;ld);
               for(jj=0; jj&lt;(jmax-j+1); jj++)
-                fprintf(file,&quot; %11.5f&quot;,dbuf[jj]);
+                fprintf(file,&quot; %11.7f&quot;,dbuf[jj]);
               break;
             case C_FLOAT:
               pnga_get(g_a, lo, hi, dbuf, &amp;ld);
               for(jj=0; jj&lt;(jmax-j+1); jj++)
-                fprintf(file,&quot; %11.5f&quot;,fbuf[jj]);
+                fprintf(file,&quot; %11.7f&quot;,fbuf[jj]);
               break;     
             case C_DCPL:
               pnga_get(g_a, lo, hi, dbuf, &amp;ld);
               for(jj=0; jj&lt;(jmax-j+1); jj+=2)
-                fprintf(file,&quot; %11.5f,%11.5f&quot;,dbuf[jj], dbuf[jj+1]);
+                fprintf(file,&quot; %11.7f,%11.7f&quot;,dbuf[jj], dbuf[jj+1]);
               break;
             case C_SCPL:
               pnga_get(g_a, lo, hi, dbuf, &amp;ld);
               for(jj=0; jj&lt;(jmax-j+1); jj+=2)
-                fprintf(file,&quot; %11.5f,%11.5f&quot;,dbuf[jj], dbuf[jj+1]);
+                fprintf(file,&quot; %11.7f,%11.7f&quot;,dbuf[jj], dbuf[jj+1]);
               break;
             default: pnga_error(&quot;ga_print: wrong type&quot;,0);
           }
@@ -761,28 +761,28 @@
                             if(ndim &gt; 1)
                                 for(j=0; j&lt;(hip[1]-lop[1]+1); j++)
                                     if((double)dbuf_2d[j*bufsize+i]&lt;100000.0)
-                                        fprintf(file,&quot; %11.5f&quot;,
+                                        fprintf(file,&quot; %11.7f&quot;,
                                                 dbuf_2d[j*bufsize+i]);
                                     else
                                         fprintf(file,&quot; %.5e&quot;,
                                                 dbuf_2d[j*bufsize+i]);
                             else
                                 if((double)dbuf_2d[i]&lt;100000.0)
-                                    fprintf(file,&quot; %11.5f&quot;,dbuf_2d[i]);
+                                    fprintf(file,&quot; %11.7f&quot;,dbuf_2d[i]);
                                 else
                                     fprintf(file,&quot; %.5e&quot;,dbuf_2d[i]);
                             break;
                         case C_FLOAT:
                             if(ndim &gt; 1)
                                 for(j=0; j&lt;(hip[1]-lop[1]+1); j++)
-                                    fprintf(file,&quot; %11.5f&quot;, fbuf_2d[j*bufsize+i]);
-                            else fprintf(file,&quot; %11.5f&quot;, fbuf_2d[i]);
+                                    fprintf(file,&quot; %11.7f&quot;, fbuf_2d[j*bufsize+i]);
+                            else fprintf(file,&quot; %11.7f&quot;, fbuf_2d[i]);
                             break;           
                         case C_DCPL:
                             if(ndim &gt; 1)
                                 for(j=0; j&lt;(hip[1]-lop[1]+1); j++)
                                     if(((double)dcbuf_2d[(j*bufsize+i)*2]&lt;100000.0)&amp;&amp;((double)dcbuf_2d[(j*bufsize+i)*2+1]&lt;100000.0))
-                                        fprintf(file,&quot; %11.5f,%11.5f&quot;,
+                                        fprintf(file,&quot; %11.7f,%11.7f&quot;,
                                                 dcbuf_2d[(j*bufsize+i)*2],
                                                 dcbuf_2d[(j*bufsize+i)*2+1]);
                                     else
@@ -792,7 +792,7 @@
                             else
                                 if(((double)dcbuf_2d[i*2]&lt;100000.0) &amp;&amp;
                                    ((double)dcbuf_2d[i*2+1]&lt;100000.0))
-                                    fprintf(file,&quot; %11.5f,%11.5f&quot;,
+                                    fprintf(file,&quot; %11.7f,%11.7f&quot;,
                                             dcbuf_2d[i*2], dcbuf_2d[i*2+1]);
                                 else
                                     fprintf(file,&quot; %.5e,%.5e&quot;,
@@ -802,7 +802,7 @@
                             if(ndim &gt; 1)
                                 for(j=0; j&lt;(hip[1]-lop[1]+1); j++)
                                     if(((float)fcbuf_2d[(j*bufsize+i)*2]&lt;100000.0)&amp;&amp;((float)fcbuf_2d[(j*bufsize+i)*2+1]&lt;100000.0))
-                                        fprintf(file,&quot; %11.5f,%11.5f&quot;,
+                                        fprintf(file,&quot; %11.7f,%11.7f&quot;,
                                                 fcbuf_2d[(j*bufsize+i)*2],
                                                 fcbuf_2d[(j*bufsize+i)*2+1]);
                                     else
@@ -812,7 +812,7 @@
                             else
                                 if(((float)fcbuf_2d[i*2]&lt;100000.0) &amp;&amp;
                                    ((float)fcbuf_2d[i*2+1]&lt;100000.0))
-                                    fprintf(file,&quot; %11.5f,%11.5f&quot;,
+                                    fprintf(file,&quot; %11.7f,%11.7f&quot;,
                                             fcbuf_2d[i*2], fcbuf_2d[i*2+1]);
                                 else
                                     fprintf(file,&quot; %.5e,%.5e&quot;,
</code></pre>
<p><a href="https://nwchemgit.github.io/Special_AWCforum/sp/id3358.html">https://nwchemgit.github.io/Special_AWCforum/sp/id3358.html</a></p>
<h2 id="linear-dependencies">Linear Dependencies<a class="headerlink" href="#linear-dependencies" title="Permanent link">&para;</a></h2>
<p>Two or more basis functions can be consider linearly dependent when they span the same region of space. This can result in SCF converge problems. Analysis of the eigenvectors of the S<sup>-1/2</sup> matrix (where S is the overlap matrix) is used to detect linear dependencies: if there are eigenvalues  close to zero, the basis set goes through the process of canonical orthogonalization (as described in Section 3.4.5 of <a href="https://store.doverpublications.com/0486691861.html">Szabo &amp; Ostlund &ldquo;Modern Quantum Chemistry&rdquo; book</a>). This has net effect of a reduction of number of basis function used, compared to the original number set by input.
By setting</p>
<pre><code>set lindep:n_dep 0
</code></pre>
<p>this orthogonalization process is skipped.</p>
<h2 id="discrepancy-on-the-number-of-basis-functions-spherical-vs-cartesian-functions">Discrepancy on the number of basis functions: spherical vs cartesian functions<a class="headerlink" href="#discrepancy-on-the-number-of-basis-functions-spherical-vs-cartesian-functions" title="Permanent link">&para;</a></h2>
<p>If you are comparing NWChem results with the ones obtained from  other codes and you believe  there is a
discrepancy in the number of basis functions, keep in mind that NWChem uses cartesian functions by default, while other codes could be using spherical functions, instead.<br />
If you need to use spherical functions, the beginning of the basis input field needs to be</p>
<pre><code>basis spherical
</code></pre>
<p>More details in the documentation at the link <a href="https://nwchemgit.github.io/Basis.html#spherical-or-cartesian">https://nwchemgit.github.io/Basis.html#spherical-or-cartesian</a>.</p>
<p>See also the following <a href="https://groups.google.com/g/nwchem-forum/search?q=default%20cartesian">forum entries</a>.</p>
<h2 id="starting-nwchem-with-mpirun-np-1-crashes">Starting NWChem with <code>mpirun -np 1</code> crashes<a class="headerlink" href="#starting-nwchem-with-mpirun-np-1-crashes" title="Permanent link">&para;</a></h2>
<p>This is most likely due to the fact that NWChem was compiled with the setting <code>ARMCI_NETWORK=MPI-PR</code>.<br />
This is the expected behavior, since <code>ARMCI_NETWORK=MPI-PR</code> requires asking for  for n+1 processes. In other words, a serial run (with a single computing process) is triggered by executing <code>mpirun -np 2</code>.<br />
If you would prefer  <code>mpirun -np 1</code> to work, other choice of <code>ARMCI_NETWORK</code> are possible as described in the <a href="ARMCI.html">ARMCI documentation</a>.</p>
<h2 id="nb_wait_for_handle-error">nb_wait_for_handle Error<a class="headerlink" href="#nb_wait_for_handle-error" title="Permanent link">&para;</a></h2>
<p>If you get the following error </p>
<pre><code>{1} nb_wait_for_handle Error: all user-level nonblocking handles have been exhausted
application called MPI_Abort(comm=0x84000002, -1)
</code></pre>
<p>you can fix it by executing the following command</p>
<pre><code>export COMEX_MAX_NB_OUTSTANDING=16
</code></pre>
<h2 id="memory-errors">Memory errors<a class="headerlink" href="#memory-errors" title="Permanent link">&para;</a></h2>
<p>If you get the following error</p>
<pre><code>[0] Received an Error in Communication: (-1) 0: ptsalloc: increase memory in input line:
</code></pre>
<p>you can fix it by either  <br />
<em> increasing the memory line in the input file using the syntax described in the <a href="Memory.html">Memory section</a> (e.g. <code>memory total 1000 mb</code>), or by<br />
</em> recompiling the NWChem binary with the <code>getmem.nwchem</code> script as described in the section avaible at this 
<a href="Compiling-NWChem.html#setting-the-default-memory-values">link</a>  </p>


              </article>
            </div>
          
          
<script>var target=document.getElementById(location.hash.slice(1));target&&target.name&&(target.checked=target.name.startsWith("__tabbed_"))</script>
        </div>
        
          <button type="button" class="md-top md-icon" data-md-component="top" hidden>
  
  <svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 24 24"><path d="M13 20h-2V8l-5.5 5.5-1.42-1.42L12 4.16l7.92 7.92-1.42 1.42L13 8v12Z"/></svg>
  Back to top
</button>
        
      </main>
      
        <footer class="md-footer">
  
    
      <nav class="md-footer__inner md-grid" aria-label="Footer" >
        
          
          <a href="Known-Bugs.html" class="md-footer__link md-footer__link--prev" aria-label="Previous: Known Bugs">
            <div class="md-footer__button md-icon">
              
              <svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 24 24"><path d="M20 11v2H8l5.5 5.5-1.42 1.42L4.16 12l7.92-7.92L13.5 5.5 8 11h12Z"/></svg>
            </div>
            <div class="md-footer__title">
              <span class="md-footer__direction">
                Previous
              </span>
              <div class="md-ellipsis">
                Known Bugs
              </div>
            </div>
          </a>
        
        
          <a href="Tutorials.html" class="md-footer__link md-footer__link--next" aria-label="Next: NWChem Tutorials">
            <div class="md-footer__title">
              <span class="md-footer__direction">
                Next
              </span>
              <div class="md-ellipsis">
                NWChem Tutorials
              </div>
            </div>
            <div class="md-footer__button md-icon">
              
              <svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 24 24"><path d="M4 11v2h12l-5.5 5.5 1.42 1.42L19.84 12l-7.92-7.92L10.5 5.5 16 11H4Z"/></svg>
            </div>
          </a>
        
      </nav>
    
  
  <div class="md-footer-meta md-typeset">
    <div class="md-footer-meta__inner md-grid">
      <div class="md-copyright">
  
  
    Made with
    <a href="https://squidfunk.github.io/mkdocs-material/" target="_blank" rel="noopener">
      Material for MkDocs
    </a>
  
</div>
      
    </div>
  </div>
</footer>
      
    </div>
    <div class="md-dialog" data-md-component="dialog">
      <div class="md-dialog__inner md-typeset"></div>
    </div>
    
    
    <script id="__config" type="application/json">{"base": ".", "features": ["navigation.top", "navigation.instant", "navigation.tracking", "navigation.indexes", "navigation.footer", "search.highlight", "search.share", "content.action.edit", "content.action.view", "content.code.copy"], "search": "assets/javascripts/workers/search.b8dbb3d2.min.js", "translations": {"clipboard.copied": "Copied to clipboard", "clipboard.copy": "Copy to clipboard", "search.result.more.one": "1 more on this page", "search.result.more.other": "# more on this page", "search.result.none": "No matching documents", "search.result.one": "1 matching document", "search.result.other": "# matching documents", "search.result.placeholder": "Type to start searching", "search.result.term.missing": "Missing", "select.version": "Select version"}}</script>
    
    
      <script src="assets/javascripts/bundle.ad660dcc.min.js"></script>
      
        <script src="js/print-site.js"></script>
      
        <script src="css/mathjax.js"></script>
      
      
        <script src="https://cdn.jsdelivr.net/npm/mathjax@3/es5/tex-chtml.js"></script>
      
    
  </body>
</html>